4-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 180739
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H19NO6/c1-10-7-14(19)23-13-8-11(5-6-12(10)13)22-15(20)9-18-16(21)24-17(2,3)4/h5-8H,9H2,1-4H3,(H,18,21)
• InChIKey: WHWUGNIBNJASHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164236649
• PubChem CID: 1747574

理论计算性质

• Acid pKa: 12.928366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2579827
• LogD (pH = 7.4): 2.2579815
• Log P: 2.2579827
• 摩尔折射率: 85.1957 cm^3
• 极化性: 33.146305 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds